Re: [Wien] How to fix this error?
Hello again When trying to execute a simple example, I found that the problem is at the level of execution of LAPW2 program: regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP FERMI - Error and the error message in file uplapw2.error is: 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -2.91477 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 16.72392 'FERMI' - ENERGY OF UPPER BOUND : -2.91477 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 16.72405 'FERMI' - ADD 4.17600 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Would help to fix this error -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to fix this error?
Hello again The problem still at the level of LAPW2 program. I have tried to do the calculation of the example of Ni , there is no problem in initialization but i found the error when doing SCF calculation when i obtained this message: regabdou@algerien1970-Dell:~/WIEN2k/Ni-ferro$ runsp_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2: semicore band-ranges too large (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Problem in PDOS
Dear Wien2k experts, Greetings from my side, Kindly help in my problem related to PDOS. Please see the attachment. It is clear from the DOS figure that the N-total and Lu total do not add up to the Lu-N total as they should. Instead it looks like the LuN is about 2x higher than the Lu total + N-total. I am unable to resolve this problem. Please comment on this issue. With Kind Regards and Thanks, Sanjay, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to fix this error?
Hello again Now and trying to execute the example of rutile i found this error at the level of mixer program as before: regabdou@algerien1970-Dell:~/WIEN2k/TiO2-min$ run_lapw -p -fc 1.0 hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weighs written STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END *** Error in `/home/regabdou/wien2k-2014/mixer': malloc(): memory corruption: 0x083be1b0 *** stop error I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in PDOS
With this information all we can comment is: you made an error. Lu-total is certainly NOT Lu total. Most likely you are misinterpreting some columns. In addition: for Lu the main contribution will be 4f, not Lu-p ?? On 01/20/2015 06:03 PM, SANJAY KUMAR SINGH wrote: Dear Wien2k experts, Greetings from my side, Kindly help in my problem related to PDOS. Please see the attachment. It is clear from the DOS figure that the N-total and Lu total do not add up to the Lu-N total as they should. Instead it looks like the LuN is about 2x higher than the Lu total + N-total. I am unable to resolve this problem. Please comment on this issue. With Kind Regards and Thanks, Sanjay, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
